Package schrodinger :: Package application :: Package mopac :: Module mopac_launchers :: Class MopacLauncher2012
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Class MopacLauncher2012

   object --+    
            |    
MopacLauncher --+
                |
               MopacLauncher2012

This is the API for executing the MOPAC2012 backend as an external binary.

Instance Methods [hide private]
 
__init__(self)
x.__init__(...) initializes x; see help(type(x)) for signature
 
default_method(self)
 
valid_methods(self)
 
method_synonyms(self)
 
extra_keywords(self)
 
results(self)
 
init_plotting(self, opts)
Process cmdline arguments that request data plotting.
 
_execute_mopac_binary(self, inputfile)
Execute MOPAC2012 binary as a subprocess.
MopacResults object
run(self, inputfile, structure=None)
Run a MOPAC calculation in the local directory.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables [hide private]
  MOPAC_EXEC = 'MOPAC2012.exe'
  _default_method = 'RM1'
  _valid_methods = ['AM1', 'MNDO', 'MNDOD', 'PM3', 'PM6', 'PM6-D...
  _method_synonyms = {'MNDO-D': 'MNDOD', 'MNDO/D': 'MNDOD'}

Inherited from MopacLauncher: __metaclass__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self)
(Constructor)

 

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__
(inherited documentation)

default_method(self)

 
Decorators:
  • @property
Overrides: MopacLauncher.default_method

valid_methods(self)

 
Decorators:
  • @property
Overrides: MopacLauncher.valid_methods

method_synonyms(self)

 
Decorators:
  • @property
Overrides: MopacLauncher.method_synonyms

extra_keywords(self)

 
Decorators:
  • @property
Overrides: MopacLauncher.extra_keywords

results(self)

 
Decorators:
  • @property
Overrides: MopacLauncher.results

init_plotting(self, opts)

 

Process cmdline arguments that request data plotting.

Parameters:
  • opts - CmdlineParser parsed options object
Overrides: MopacLauncher.init_plotting

_execute_mopac_binary(self, inputfile)

 

Execute MOPAC2012 binary as a subprocess.

Parameters:
  • inputfile (str) - name of .mop input file (without suffix)

run(self, inputfile, structure=None)

 

Run a MOPAC calculation in the local directory. The optional Structure object is updated with the output data. Return a MopacResults object.

Parameters:
  • inputfile (str) - name of .mop input file (without suffix)
Returns: MopacResults object
Overrides: MopacLauncher.run

Class Variable Details [hide private]

_valid_methods

Value:
['AM1', 'MNDO', 'MNDOD', 'PM3', 'PM6', 'PM6-D3', 'PM6-DH+', 'PM6-DH2',\
 'PM6-DH2X', 'PM7', 'PM7-TS', 'RM1']